4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine

C21H13N9O2S2 — CID 141147835

IUPAC4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine
SMILES[N-]=[N+]=Nc1ccc(S(=O)(=O)c2ccc(-c3ncncc3-c3cccc(-c4nn[nH]n4)c3)s2)cc1
InChIInChI=1S/C21H13N9O2S2/c22-28-25-15-4-6-16(7-5-15)34(31,32)19-9-8-18(33-19)20-17(11-23-12-24-20)13-2-1-3-14(10-13)21-26-29-30-27-21/h1-12H,(H,26,27,29,30)
InChIKeyKCYBUXFOWGXKFV-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.83
Rot. Bonds6

About 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine

4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine (PubChem CID 141147835) has the molecular formula C21H13N9O2S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine
PubChem CID141147835
Molecular FormulaC21H13N9O2S2
Molecular Weight487.53 g/mol
Exact Mass487.06
IUPAC Name4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine
SMILES[N-]=[N+]=Nc1ccc(S(=O)(=O)c2ccc(-c3ncncc3-c3cccc(-c4nn[nH]n4)c3)s2)cc1
InChIInChI=1S/C21H13N9O2S2/c22-28-25-15-4-6-16(7-5-15)34(31,32)19-9-8-18(33-19)20-17(11-23-12-24-20)13-2-1-3-14(10-13)21-26-29-30-27-21/h1-12H,(H,26,27,29,30)
InChIKeyKCYBUXFOWGXKFV-UHFFFAOYSA-N
XLogP4.83
TPSA163.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine?
The IUPAC name of 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine (CID 141147835) is 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine?
The canonical SMILES for 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine is [N-]=[N+]=Nc1ccc(S(=O)(=O)c2ccc(-c3ncncc3-c3cccc(-c4nn[nH]n4)c3)s2)cc1.
What is the InChIKey of 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine?
The InChIKey is KCYBUXFOWGXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N9O2S2/c22-28-25-15-4-6-16(7-5-15)34(31,32)19-9-8-18(33-19)20-17(11-23-12-24-20)13-2-1-3-14(10-13)21-26-29-30-27-21/h1-12H,(H,26,27,29,30).
What are the key properties of 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine?
4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine has a molecular weight of 487.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-azidophenyl)sulfonylthiophen-2-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]pyrimidine is sourced from PubChem (CID 141147835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).